#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219137.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2219137_Fobs loop_ _publ_author_name 'Wu, Feng' 'Zhang, Yun-Qian' 'Zhu, Qian-Jiang' 'Xue, Sai-Feng' 'Tao, Zhu' _publ_section_title ; 4,6-Dimethylpyrimidin-2(1H)-one--urea--water (1/1/1) ; _journal_coeditor_code RK2094 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1488 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 105.007 _cell_angle_beta 103.857 _cell_angle_gamma 114.379 _cell_length_a 8.1246 _cell_length_b 8.4062 _cell_length_c 8.9268 _exptl_crystal_F_000 216.00 _reflns_d_resolution_high 0.8378 _[local]_cod_data_source_file rk2094Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 121.22 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 348.46 348.31 4.61 o 2 0 0 657.08 599.63 7.86 o 3 0 0 9.31 10.06 0.33 o 4 0 0 2.90 2.33 0.33 o 5 0 0 102.25 103.70 1.92 o 6 0 0 0.33 0.30 0.26 o 7 0 0 30.64 28.50 1.11 o 8 0 0 1.77 1.05 0.43 o -8 1 0 43.14 45.32 1.44 o -7 1 0 3.61 4.15 0.50 o -6 1 0 0.55 0.00 0.18 o -5 1 0 17.41 12.80 0.61 o -4 1 0 96.35 86.76 1.25 o -3 1 0 121.66 126.39 2.00 o -2 1 0 171.80 179.04 2.86 o -1 1 0 971.63 969.85 14.81 o 0 1 0 918.58 921.28 11.78 o 1 1 0 602.51 653.48 10.49 o 2 1 0 271.05 301.02 7.33 o 3 1 0 263.10 287.24 3.28 o 4 1 0 0.54 0.10 0.14 o 5 1 0 6.09 7.05 0.55 o 6 1 0 1.20 0.49 0.26 o 7 1 0 23.03 25.08 1.13 o -8 2 0 0.49 0.88 0.45 o -7 2 0 19.43 21.83 0.91 o -6 2 0 0.59 0.09 0.18 o -5 2 0 366.47 438.62 5.43 o -4 2 0 32.66 46.43 0.82 o -3 2 0 839.92 904.34 11.73 o -2 2 0 109.95 117.75 7.68 o -1 2 0 1096.92 1033.64 13.15 o 0 2 0 294.88 274.11 3.74 o 1 2 0 13.10 4.57 0.29 o 2 2 0 491.24 530.93 6.23 o 3 2 0 44.95 50.64 1.47 o 4 2 0 33.40 36.33 1.03 o 5 2 0 16.31 17.04 1.21 o 6 2 0 6.57 7.17 0.91 o -9 3 0 0.08 0.00 0.30 o -8 3 0 20.73 20.73 0.97 o -7 3 0 0.64 0.18 0.31 o -6 3 0 105.70 108.31 2.46 o -5 3 0 25.80 33.61 0.74 o -4 3 0 12.48 10.01 0.37 o -3 3 0 105.90 103.56 3.02 o -2 3 0 1618.28 1702.27 21.59 o -1 3 0 80.98 76.48 1.32 o 0 3 0 158.82 201.59 2.98 o 1 3 0 23.88 26.73 0.67 o 2 3 0 482.19 641.41 7.54 o 3 3 0 5.34 4.97 0.40 o 4 3 0 8.50 5.73 0.76 o 5 3 0 28.54 27.93 1.63 o 6 3 0 0.00 0.00 0.45 o -9 4 0 1.74 1.55 0.41 o -8 4 0 2.80 2.37 0.41 o -7 4 0 12.08 8.49 0.59 o -6 4 0 300.09 307.99 4.13 o -5 4 0 0.03 0.75 0.17 o -4 4 0 12.15 17.78 0.53 o -3 4 0 11.39 7.72 0.35 o 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14.51 0.96 o -4 7 0 18.67 12.00 0.90 o -3 7 0 183.96 181.25 4.00 o -2 7 0 57.93 62.41 1.65 o -1 7 0 134.51 141.94 2.88 o 0 7 0 5.60 4.80 0.77 o 1 7 0 15.09 17.49 1.28 o 2 7 0 0.84 1.05 0.62 o -7 8 0 12.92 14.39 1.66 o -6 8 0 5.19 6.28 1.22 o -5 8 0 7.18 5.89 1.20 o -4 8 0 2.20 3.56 1.01 o -3 8 0 14.37 14.24 1.66 o -2 8 0 17.58 15.11 1.73 o -1 8 0 25.80 29.78 2.24 o 0 8 0 1.94 2.16 1.08 o -7 9 0 1.88 1.77 0.91 o -6 9 0 10.58 13.01 1.73 o -5 9 0 4.04 6.05 1.31 o -4 9 0 24.95 29.33 2.39 o -3 9 0 0.38 0.54 0.66 o -2 9 0 18.60 17.03 1.98 o 1 -9 1 5.11 4.12 1.12 o 2 -9 1 8.11 7.79 1.45 o 3 -9 1 68.84 76.91 3.93 o 4 -9 1 8.69 8.84 1.49 o 5 -9 1 22.33 23.22 2.17 o 6 -9 1 14.70 14.07 1.78 o -1 -8 1 0.70 0.10 0.50 o 0 -8 1 5.38 7.75 1.36 o 1 -8 1 3.19 4.03 1.00 o 2 -8 1 339.60 330.34 9.95 o 3 -8 1 36.52 35.24 2.39 o 4 -8 1 2.54 3.39 1.00 o 5 -8 1 14.00 12.72 1.49 o 6 -8 1 0.11 0.00 0.54 o 8 -8 1 0.36 1.08 0.63 o -2 -7 1 2.31 2.17 0.95 o -1 -7 1 3.09 2.88 0.60 o 0 -7 1 65.11 62.06 1.70 o 1 -7 1 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-1 -4 1 20.24 29.72 0.89 o 0 -4 1 997.64 1082.75 12.03 o 1 -4 1 48.48 47.20 1.03 o 2 -4 1 29.57 47.18 1.03 o 3 -4 1 5.78 7.85 0.36 o 4 -4 1 31.34 27.89 0.62 o 5 -4 1 155.56 138.26 1.88 o 6 -4 1 0.91 0.33 0.21 o 7 -4 1 5.44 4.78 0.48 o 8 -4 1 20.99 23.60 1.01 o 9 -4 1 12.77 11.94 0.85 o -6 -3 1 15.44 16.11 1.31 o -5 -3 1 10.96 13.57 1.31 o -4 -3 1 36.84 31.82 1.00 o -3 -3 1 9.10 19.60 0.63 o -2 -3 1 61.77 83.93 1.68 o -1 -3 1 1.95 16.95 0.95 o 0 -3 1 0.67 0.55 0.15 o 1 -3 1 80.93 69.26 1.22 o 2 -3 1 4.39 2.45 0.25 o 3 -3 1 290.50 261.09 3.28 o 4 -3 1 3.00 12.74 0.40 o 5 -3 1 126.84 146.76 2.25 o 6 -3 1 11.94 15.68 0.82 o 7 -3 1 37.89 39.78 1.17 o 8 -3 1 11.27 10.74 0.76 o -7 -2 1 0.06 0.06 0.43 o -6 -2 1 45.38 48.99 1.41 o -5 -2 1 306.75 316.37 4.47 o -4 -2 1 54.15 61.19 1.38 o -3 -2 1 526.56 532.78 7.31 o -2 -2 1 6.24 20.76 2.30 o -1 -2 1 1003.43 905.93 14.63 o 0 -2 1 365.94 343.53 4.60 o 1 -2 1 68.32 81.62 1.28 o 2 -2 1 120.93 161.20 2.35 o 3 -2 1 21.71 17.66 0.56 o 4 -2 1 755.47 689.89 7.07 o 5 -2 1 118.70 91.14 1.68 o 6 -2 1 4.49 6.03 0.50 o 7 -2 1 40.12 37.16 1.18 o 8 -2 1 10.41 11.13 0.80 o -7 -1 1 6.58 5.17 0.60 o -6 -1 1 575.16 564.88 7.25 o -5 -1 1 4.79 5.71 0.66 o -4 -1 1 45.12 49.45 1.09 o -3 -1 1 31.93 32.79 0.69 o -2 -1 1 274.07 298.62 4.23 o -1 -1 1 804.35 743.46 23.82 o 0 -1 1 445.19 457.35 5.98 o 1 -1 1 143.75 145.69 2.05 o 2 -1 1 1573.18 1606.72 20.38 o 3 -1 1 46.93 66.42 1.18 o 4 -1 1 16.92 14.84 0.67 o 5 -1 1 15.96 17.63 0.73 o 6 -1 1 80.25 71.77 1.63 o 7 -1 1 339.05 330.04 4.84 o 8 -1 1 11.38 11.60 0.87 o -8 0 1 52.84 49.16 2.53 o -7 0 1 13.52 15.76 0.89 o -6 0 1 368.60 356.89 5.15 o -5 0 1 63.59 54.80 1.27 o -4 0 1 11.31 11.14 0.40 o -3 0 1 853.26 910.42 9.12 o -2 0 1 164.94 158.02 2.37 o -1 0 1 841.35 846.91 10.83 o 0 0 1 0.16 0.00 0.39 o 1 0 1 96.86 68.44 1.09 o 2 0 1 639.97 657.61 10.58 o 3 0 1 59.02 53.66 1.09 o 4 0 1 150.39 161.45 2.50 o 5 0 1 22.05 22.29 0.84 o 6 0 1 114.41 114.54 2.27 o 7 0 1 129.27 131.70 2.63 o -8 1 1 9.79 9.54 1.13 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22.66 21.73 0.86 o -3 6 1 3.91 2.55 0.48 o -2 6 1 10.10 9.68 0.68 o -1 6 1 1000.74 1022.95 13.74 o 0 6 1 2.72 3.50 0.48 o 1 6 1 48.00 55.71 1.71 o 2 6 1 0.38 1.33 0.60 o -9 7 1 47.81 54.37 1.86 o -8 7 1 9.09 8.77 0.97 o -7 7 1 2.14 1.69 0.41 o -6 7 1 13.02 13.17 0.79 o -5 7 1 9.89 8.98 0.66 o -4 7 1 26.67 22.50 0.96 o -3 7 1 27.29 29.51 1.12 o -2 7 1 149.33 150.11 4.43 o -1 7 1 23.04 24.24 1.13 o 0 7 1 14.75 16.52 1.03 o 1 7 1 17.52 15.76 1.35 o -7 8 1 4.08 3.57 1.07 o -6 8 1 43.32 39.77 2.64 o -5 8 1 15.05 14.80 2.46 o -4 8 1 20.00 21.98 1.26 o -3 8 1 5.55 5.53 0.64 o -2 8 1 39.55 37.05 1.43 o -1 8 1 36.39 40.62 1.56 o -7 9 1 19.34 21.17 2.20 o -6 9 1 0.83 0.00 0.55 o -5 9 1 5.97 6.43 1.41 o -4 9 1 10.88 14.32 1.91 o -3 9 1 39.38 46.17 3.07 o 4 -10 2 1.76 0.30 0.79 o 1 -9 2 0.82 0.95 0.66 o 2 -9 2 12.97 11.58 1.67 o 3 -9 2 33.97 32.78 2.49 o 4 -9 2 101.75 107.57 4.76 o 5 -9 2 5.05 3.43 1.02 o 6 -9 2 2.82 3.09 1.05 o -1 -8 2 1.05 0.50 0.57 o 0 -8 2 29.95 30.77 2.23 o 1 -8 2 16.56 19.30 1.88 o 2 -8 2 54.56 52.18 2.93 o 3 -8 2 44.31 43.10 2.63 o 4 -8 2 3.29 3.24 0.95 o 5 -8 2 10.73 9.46 1.37 o 6 -8 2 1.59 1.78 0.76 o 7 -8 2 1.54 2.03 0.75 o 8 -8 2 1.24 1.03 1.16 o -2 -7 2 10.83 9.81 1.47 o -1 -7 2 166.18 156.70 5.71 o 0 -7 2 25.67 25.74 1.88 o 1 -7 2 3.77 3.49 0.86 o 2 -7 2 0.47 0.28 0.43 o 3 -7 2 38.88 46.82 2.56 o 4 -7 2 119.26 114.36 2.47 o 5 -7 2 1.52 3.34 0.56 o 6 -7 2 16.25 14.56 1.19 o 7 -7 2 16.36 16.59 1.64 o 8 -7 2 33.36 31.08 1.94 o -4 -6 2 1.56 0.83 0.55 o -3 -6 2 13.35 8.87 1.41 o -1 -6 2 1.17 0.00 0.27 o 0 -6 2 30.77 27.66 1.80 o 1 -6 2 36.05 33.38 1.22 o 2 -6 2 19.30 17.39 0.84 o 3 -6 2 1.08 0.56 0.25 o 4 -6 2 0.01 1.40 0.34 o 5 -6 2 14.25 16.05 0.93 o 6 -6 2 0.58 0.15 0.38 o 7 -6 2 36.83 37.78 1.86 o 8 -6 2 0.24 0.52 0.56 o -5 -5 2 0.62 0.52 0.75 o -4 -5 2 40.76 38.81 1.72 o -3 -5 2 0.34 0.06 0.26 o -2 -5 2 1.08 0.21 0.26 o -1 -5 2 64.42 92.10 1.89 o 0 -5 2 3.48 3.44 0.37 o 1 -5 2 14.96 9.62 0.64 o 2 -5 2 37.42 27.59 0.70 o 3 -5 2 431.83 450.38 5.51 o 4 -5 2 79.57 91.09 1.81 o 5 -5 2 1.71 2.56 0.48 o 6 -5 2 14.67 22.49 0.97 o 7 -5 2 62.62 60.97 2.37 o 8 -5 2 1.37 0.83 0.63 o -6 -4 2 10.27 14.18 2.44 o -5 -4 2 4.44 3.29 0.62 o -4 -4 2 0.27 0.82 0.59 o -3 -4 2 31.72 22.91 0.71 o -2 -4 2 0.58 0.44 0.18 o -1 -4 2 733.69 790.87 8.12 o 0 -4 2 72.59 70.89 1.85 o 1 -4 2 4.21 2.62 0.25 o 2 -4 2 236.04 304.19 3.79 o 3 -4 2 115.13 134.98 2.25 o 4 -4 2 66.13 62.69 1.02 o 5 -4 2 40.92 44.02 1.63 o 6 -4 2 76.42 83.55 1.66 o 7 -4 2 2.90 5.22 0.51 o 8 -4 2 6.35 6.62 0.64 o -6 -3 2 28.64 28.51 1.72 o -5 -3 2 9.90 8.46 0.64 o -4 -3 2 10.36 13.08 0.59 o -2 -3 2 148.58 107.42 8.11 o -1 -3 2 41.50 38.50 1.57 o 0 -3 2 250.98 241.09 3.50 o 1 -3 2 248.08 271.37 3.78 o 2 -3 2 400.72 445.93 6.00 o 3 -3 2 0.13 0.01 0.11 o 4 -3 2 124.58 160.48 2.03 o 5 -3 2 0.45 0.22 0.17 o 6 -3 2 64.23 68.31 1.51 o 7 -3 2 0.01 0.00 0.26 o 8 -3 2 1.14 1.11 0.39 o -7 -2 2 0.10 0.09 0.31 o -6 -2 2 15.13 15.11 0.84 o -5 -2 2 0.93 1.41 0.28 o -4 -2 2 76.09 74.21 1.33 o -3 -2 2 6.95 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